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Compound Detail

CHEMBL4165127

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NS(=O)(=O)c1cc(C(=O)O)c(Br)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165127
Phase Preclinical
Structure Type MOL
InChI Key NJWAUKHMSHZTLQ-UHFFFAOYSA-N
12
Targets
48
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

359.0
MW (Da)
1.56
ALogP
3
HBA
2
HBD
97.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H5Br2NO4S
MW 359.00
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.03

Activity Summary

Kd 48 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.62 8.2575 0.2 4
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.05 7.6175 0.9 4
Carbonic anhydrase 2
CHEMBL205
 Kd 9.04 7.705 0.9 4
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.01 7.65 1.0 4
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.96 7.655 1.1 4
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.92 7.56 1.2 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.89 7.715 1.3 4
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.8 7.355 1.6 4
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.46 6.785 3.5 4
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.77 6.3125 17.0 4
Carbonic anhydrase 1
CHEMBL261
 Kd 7.08 5.9125 84.0 4
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.05 5.81 90.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.24 nM 9.62 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 7 Kd = 0.24 nM 9.62 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.89 nM 9.05 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 2 Kd = 0.92 nM 9.04 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 2 Kd = 0.96 nM 9.02 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.95 nM 9.02 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 14 Kd = 0.984 nM 9.01 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 14 Kd = 0.98 nM 9.01 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 1.1 nM 8.96 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 12 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 1.3 nM 8.89 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 1.3 nM 8.89 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 4 Kd = 1.6 nM 8.8 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 1.7 nM 8.77 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 6 Kd = 3.5 nM 8.46 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 6 Kd = 3.5 nM 8.46 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 30006175

Literature References

PubMed DOI Target Context # Activities
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 7 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 6 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5B, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5A, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 4 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 3 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 1 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 14 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 13 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 12 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 9 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 7 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 6 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5B, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5A, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 4 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 3 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 1 2

Data from ChEMBL 36 via Core Engine